NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
406631 | 1xpw | 6344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xpw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 31 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.045 _Stereo_assign_list.Total_e_high_states 4.309 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 16 LEU QD 1 no 85.0 76.3 0.005 0.006 0.001 27 5 no 0.204 0 0 1 18 LEU QD 6 no 95.0 100.0 1.280 1.280 0.000 14 0 no 0.016 0 0 1 19 SER QB 30 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0 1 25 VAL QG 14 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.249 0 0 1 27 LEU QD 13 no 20.0 100.0 0.011 0.011 0.000 7 0 no 0.000 0 0 1 36 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 PRO QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 40 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 45 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 53 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 VAL QG 3 no 100.0 100.0 1.523 1.523 0.000 21 3 no 0.000 0 0 1 72 LEU QD 2 no 90.0 100.0 0.466 0.466 0.000 26 1 no 0.041 0 0 1 79 VAL QG 8 no 100.0 99.4 0.464 0.467 0.003 11 2 no 0.214 0 0 1 82 LEU QD 5 no 100.0 90.7 0.238 0.263 0.024 15 1 no 0.368 0 0 1 83 LYS QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0 1 92 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 93 VAL QG 10 no 100.0 100.0 0.003 0.003 0.000 8 0 no 0.175 0 0 1 103 LEU QD 27 no 10.0 98.2 0.094 0.096 0.002 2 1 no 0.186 0 0 1 104 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 LEU QD 9 no 30.0 68.0 0.022 0.032 0.010 10 1 no 0.325 0 0 1 112 ASN QD 16 no 20.0 100.0 0.004 0.004 0.000 5 1 no 0.000 0 0 1 119 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 124 LEU QD 4 no 5.0 100.0 0.000 0.000 0.000 18 1 no 0.000 0 0 1 125 ARG QD 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 129 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 138 VAL QG 7 no 5.0 100.0 0.000 0.000 0.000 12 1 no 0.000 0 0 1 141 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 145 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 148 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 150 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 151 LEU QD 28 no 40.0 100.0 0.154 0.154 0.000 1 0 no 0.000 0 0 stop_ save_
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